1-(2-methoxy-5-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 841338
• 分子式: C19H34N2O4
• 平均质量: 354.48426
• 单一同位素质量: 354.25185758
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CN(CCOC)C)OC
• Canonical SMILES: COCCN(Cc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC)C
• InChI: InChI=1S/C19H34N2O4/c1-15(2)21(4)13-17(22)14-25-19-11-16(7-8-18(19)24-6)12-20(3)9-10-23-5/h7-8,11,15,17,22H,9-10,12-14H2,1-6H3
• InChIKey: YEALUTNJJJBIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2961407
• LogD (pH = 7.4): -1.0713212
• Log P: 1.7140172
• 摩尔折射率: 101.7196 cm^3
• 极化性: 39.981922 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -0.77
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9